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Structure-Affinity Modeling of Azo Dye Adsorption on Cellulose Fibre by MLR
Published: 20 November 2008 by MDPI in The 12th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Abstract: Quantitative structure-affinity relationships were applied by multiple linear regression (MLR) analysis for a series of 21 monoazo dyes. Calculated 0D, 1D and 2D structural dye features were correlated to their affinity for cellulose. Variable selection was performed by the genetic algorithm. Good correlations with dye affinity and models with predictive power were obtained. Electrostatic interactions are favorable and hydrophobic disfavorable for dye binding on cellulose.